(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate

C22H20O8 — CID 163087748

IUPAC(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
SMILESCOc1cc2ccc3cc(OC(C)=O)c(OC(C)=O)cc3c2c(OC(C)=O)c1OC
InChIInChI=1S/C22H20O8/c1-11(23)28-17-8-14-6-7-15-9-19(26-4)21(27-5)22(30-13(3)25)20(15)16(14)10-18(17)29-12(2)24/h6-10H,1-5H3
InChIKeySANJTRZBUXXKLH-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.79
Rot. Bonds5

About (3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate

(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate (PubChem CID 163087748) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is (3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate.

Molecular Properties

Compound Name(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
PubChem CID163087748
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
SMILESCOc1cc2ccc3cc(OC(C)=O)c(OC(C)=O)cc3c2c(OC(C)=O)c1OC
InChIInChI=1S/C22H20O8/c1-11(23)28-17-8-14-6-7-15-9-19(26-4)21(27-5)22(30-13(3)25)20(15)16(14)10-18(17)29-12(2)24/h6-10H,1-5H3
InChIKeySANJTRZBUXXKLH-UHFFFAOYSA-N
XLogP3.79
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate?
The IUPAC name of (3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate (CID 163087748) is (3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate.
What is the SMILES notation for (3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate?
The canonical SMILES for (3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate is COc1cc2ccc3cc(OC(C)=O)c(OC(C)=O)cc3c2c(OC(C)=O)c1OC.
What is the InChIKey of (3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate?
The InChIKey is SANJTRZBUXXKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8/c1-11(23)28-17-8-14-6-7-15-9-19(26-4)21(27-5)22(30-13(3)25)20(15)16(14)10-18(17)29-12(2)24/h6-10H,1-5H3.
What are the key properties of (3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate?
(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate has a molecular weight of 412.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate is sourced from PubChem (CID 163087748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).